3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

C32H34N6O — CID 40595291

IUPAC3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCC(Cc4ccccc4)CC3)cc2c1
InChIInChI=1S/C32H34N6O/c1-2-23-13-14-29-27(20-23)21-28(32(39)33-29)30(31-34-35-36-38(31)22-26-11-7-4-8-12-26)37-17-15-25(16-18-37)19-24-9-5-3-6-10-24/h3-14,20-21,25,30H,2,15-19,22H2,1H3,(H,33,39)/t30-/m1/s1
InChIKeyCCYBFINYXKWKQP-SSEXGKCCSA-N
MW518.67 g/mol
LogP5.17
Rot. Bonds8

About 3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 40595291) has the molecular formula C32H34N6O and a molecular weight of 518.67 g/mol. Its IUPAC name is 3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID40595291
Molecular FormulaC32H34N6O
Molecular Weight518.67 g/mol
Exact Mass518.28
IUPAC Name3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCC(Cc4ccccc4)CC3)cc2c1
InChIInChI=1S/C32H34N6O/c1-2-23-13-14-29-27(20-23)21-28(32(39)33-29)30(31-34-35-36-38(31)22-26-11-7-4-8-12-26)37-17-15-25(16-18-37)19-24-9-5-3-6-10-24/h3-14,20-21,25,30H,2,15-19,22H2,1H3,(H,33,39)/t30-/m1/s1
InChIKeyCCYBFINYXKWKQP-SSEXGKCCSA-N
XLogP5.17
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-(1-benzyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-ethyl-1H-quinolin-2-one
CID 1148307
3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1148327
3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 40595093
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148340
6-ethyl-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 6551139
3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1145897
6-ethyl-3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 3182585
6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1471129
3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1148267
3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160137
3-[(R)-(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1157663
3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 92763961

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (CID 40595291) is 3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCC(Cc4ccccc4)CC3)cc2c1.
What is the InChIKey of 3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is CCYBFINYXKWKQP-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H34N6O/c1-2-23-13-14-29-27(20-23)21-28(32(39)33-29)30(31-34-35-36-38(31)22-26-11-7-4-8-12-26)37-17-15-25(16-18-37)19-24-9-5-3-6-10-24/h3-14,20-21,25,30H,2,15-19,22H2,1H3,(H,33,39)/t30-/m1/s1.
What are the key properties of 3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?
3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 518.67 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 40595291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).